4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide

C25H34N4O3 — CID 22257719

IUPAC4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(CN2CCN(Cc3ccc([N+](=O)[O-])c(C)c3)CC2)C(C)C)cc1
InChIInChI=1S/C25H34N4O3/c1-18(2)23(26-25(30)22-8-5-19(3)6-9-22)17-28-13-11-27(12-14-28)16-21-7-10-24(29(31)32)20(4)15-21/h5-10,15,18,23H,11-14,16-17H2,1-4H3,(H,26,30)
InChIKeyCBIBXGBKNMFKSA-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.78
Rot. Bonds8

About 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide

4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 22257719) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide
PubChem CID22257719
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(CN2CCN(Cc3ccc([N+](=O)[O-])c(C)c3)CC2)C(C)C)cc1
InChIInChI=1S/C25H34N4O3/c1-18(2)23(26-25(30)22-8-5-19(3)6-9-22)17-28-13-11-27(12-14-28)16-21-7-10-24(29(31)32)20(4)15-21/h5-10,15,18,23H,11-14,16-17H2,1-4H3,(H,26,30)
InChIKeyCBIBXGBKNMFKSA-UHFFFAOYSA-N
XLogP3.78
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethyl)-N-[1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-methylbutan-2-yl]benzamide
CID 18326378
N-[1-[4-[(3,4-dichlorophenyl)methyl]-3-methylpiperazin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide;dihydrochloride
CID 22257752
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
N-[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 4801675
1-(3-methyl-4-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 61078266
N-(3-methylbutan-2-yl)-4-(piperidin-1-ylmethyl)benzamide
CID 133249904
3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide
CID 9148512
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
3-methyl-4-nitro-N-[(2R)-pentan-2-yl]benzamide
CID 873806
4-(2-chloro-3-methylbutyl)-2-methyl-1-nitrobenzene
CID 63203092
N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide
CID 59039090
4-[[4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-N-methyl-2-nitroaniline
CID 84593954

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide (CID 22257719) is 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide is Cc1ccc(C(=O)NC(CN2CCN(Cc3ccc([N+](=O)[O-])c(C)c3)CC2)C(C)C)cc1.
What is the InChIKey of 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is CBIBXGBKNMFKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-18(2)23(26-25(30)22-8-5-19(3)6-9-22)17-28-13-11-27(12-14-28)16-21-7-10-24(29(31)32)20(4)15-21/h5-10,15,18,23H,11-14,16-17H2,1-4H3,(H,26,30).
What are the key properties of 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide?
4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 438.57 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-methyl-1-[4-[(3-methyl-4-nitrophenyl)methyl]piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 22257719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).